Molecular diversity techniques for chemical databases
There is much current interest in computer-based methods for selecting structurally diverse subsets of chemical databases, <I>e.g.</i>, for inclusion in biological screening programme or for the construction of combinatorial libraries. This paper summarises recent work in Sheffield on &l...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
University of Borås
1996-01-01
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| Series: | Information Research: An International Electronic Journal |
| Subjects: | |
| Online Access: | http://informationr.net/ir/2-3/paper19.html |
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| Summary: | There is much current interest in computer-based methods for selecting structurally diverse subsets of chemical databases, <I>e.g.</i>, for inclusion in biological screening programme or for the construction of combinatorial libraries. This paper summarises recent work in Sheffield on <i>dissimilarity-based compound selection</i>, which seeks to identify a maximally-dissimilar subset of the molecules in the database. More realistically, this approach seeks to identify a <i>near</i> maximally dissimilar subset, since the identification of the <i>most</i> dissimilar subset requires the use of a combinatorial algorithm that considers all possible subsets of a given dataset. |
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| ISSN: | 1368-1613 |